<div>Dear Prof. P. Blaha,</div>
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<div>thank you for advise to update file afminput.f, I did it.<br> </div>
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<div>I try to calculate the antiferromagnetic compound LaMnO3. </div>
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<div>First I have created non-magnetic supergroup for 4 atoms and with 62-Pnma structure </div>
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<div>Then I have saved it as case.<font face="Courier" size="2">struct_supergroup</font></div>
<div><font face="Courier" size="2"><font face="URWPalladioL-Roma" size="2"></font></font> </div>
<div><font face="Courier" size="2"><font face="URWPalladioL-Roma" size="2">Next I have constructed the unit cell <font face="URWPalladioL-Roma" size="2">with "P" lattice and 20 atoms (4 atoms fo Mn), and flip spins of magnetic atoms and set magnetic moment of "non-magnetic
</font></font></font><font face="Courier" size="2"><font face="URWPalladioL-Roma" size="2"><font face="URWPalladioL-Roma" size="2">" atoms to zero. RKmax=7.</font></font></font></div>
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<div><font face="Courier" size="2">1) Why in my case at the attempt to<font face="URWPalladioL-Roma" size="2"> generate k-mesh (<font face="Courier" size="2">k-mesh=</font>200, No inversion, Yes shift) with <font face="URWPalladioL-Bold" size="2">
<strong>x kgen </strong> the files case.in1 and case.in2 were not have been created? Although files case<font face="Courier" size="2">.in1_st and <font face="Courier" size="2">case.in2_st were created. The afm examples work well and necessary files (
case.in1 and <font face="Courier" size="2">case.in2</font>) in similar situation is usually created with success. Pay attention that DSTART work without this files and without messages about possible errors including the absence of information (0) in error files.
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<div><font face="Courier" size="2">2) Can I simply copy <font face="Courier" size="2">case.in1_st into case.in1 for next calculation (density of charge, DOS,...)? </font> I see from (afm) examples that <font face="Courier" size="2">
case.in1 and <font face="Courier" size="2">case.in1_st same as <font face="Courier" size="2">case.in2 and <font face="Courier" size="2">case.in2_st had the identical structure.</font></font></font></font></font></div>
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<div>Thank you.</div>
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<div>Konstantin Nefedev.</div>
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<div>Below I have attached case.<font face="Courier" size="2">struct files before and after changes of unit cell. </font></div>
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<div>LaMnO3 <br>P LATTICE,NONEQUIV.ATOMS: 4 62_Pnma <br>MODE OF CALC=RELA unit=ang <br> 10.850812 14.490426 10.453969 90.000000 90.000000 90.000000
<br>ATOM -1: X=0.54900000 Y=0.25000000 Z=0.01000000<br> MULT= 4 ISPLIT= 8<br>ATOM -1:X= 0.45100000 Y=0.75000000 Z=0.99000000<br>ATOM -1:X= 0.04900000 Y=0.25000000 Z=0.49000000<br>ATOM -1:X= 0.95100000
Y=0.75000000 Z=0.51000000<br>La1 NPT= 781 R0=0.00001000 RMT= 2.3500 Z: 57.0<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 4 ISPLIT= 8<br>ATOM 2:X= 0.50000000 Y=0.00000000 Z=0.50000000<br>ATOM 2:X= 0.50000000 Y=0.50000000 Z=0.50000000
<br>ATOM 2:X= 0.00000000 Y=0.50000000 Z=0.00000000<br>Mn1 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000
<br> 0.0000000 0.0000000 0.0000000<br>ATOM 3: X=0.98600000 Y=0.25000000 Z=0.93000000<br> MULT= 4 ISPLIT= 8<br>ATOM 3:X= 0.01400000 Y=0.75000000 Z=0.07000000<br>ATOM 3:X= 0.48600000
Y=0.25000000 Z=0.57000000<br>ATOM 3:X= 0.51400000 Y=0.75000000 Z=0.43000000<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 4: X=0.30900000 Y=0.03900000 Z=0.22400000<br> MULT= 8 ISPLIT= 8<br>ATOM 4:X= 0.69100000 Y=0.96100000 Z=0.77600000
<br>ATOM 4:X= 0.80900000 Y=0.03900000 Z=0.27600000<br>ATOM 4:X= 0.19100000 Y=0.96100000 Z=0.72400000<br>ATOM 4:X= 0.19100000 Y=0.53900000 Z=0.72400000<br>ATOM 4:X= 0.80900000 Y=0.46100000 Z=0.27600000<br>ATOM 4:X=
0.69100000 Y=0.53900000 Z=0.77600000<br>ATOM 4:X= 0.30900000 Y=0.46100000 Z=0.22400000<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS</div>
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<div><font face="Courier" size="2">______________________________________________________</font></div>
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<div>LaMnO3 <br>P LATTICE,NONEQUIV.ATOMS: 20 <br>MODE OF CALC=RELA unit=ang <br> 10.850812 14.490426 10.453969 90.000000 90.000000 90.000000
<br>ATOM 1: X=0.54900000 Y=0.25000000 Z=0.01000000<br> MULT= 1 ISPLIT= 0<br>La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 2: X=0.95100000 Y=0.75000000 Z=0.51000000<br> MULT= 1 ISPLIT= 0<br>La NPT= 781 R0=0.00001000 RMT=
2.2500 Z: 57.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 3: X=0.45100000 Y=0.75000000 Z=0.99000000
<br> MULT= 1 ISPLIT= 0<br>La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>ATOM 4: X=0.04900000 Y=0.25000000 Z=0.49000000<br> MULT= 1 ISPLIT= 0<br>La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000
0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 5: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 0<br>Mn1 NPT= 781 R0=
0.00005000 RMT= 1.8400 Z: 25.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 6: X=0.50000000
Y=0.00000000 Z=0.50000000<br> MULT= 1 ISPLIT= 0<br>Mn2 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000
0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 7: X=0.00000000 Y=0.50000000 Z=0.00000000<br> MULT= 1 ISPLIT= 0<br>Mn3 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 8: X=0.50000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT= 0
<br>Mn4 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000
<br>ATOM 9: X=0.98600000 Y=0.25000000 Z=0.93000000<br> MULT= 1 ISPLIT= 0<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 10: X=0.51400000 Y=0.75000000 Z=0.43000000<br> MULT= 1 ISPLIT= 0<br>O 1 NPT= 781 R0=0.00010000 RMT=
1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 11: X=0.01400000 Y=0.75000000 Z=0.07000000
<br> MULT= 1 ISPLIT= 0<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>ATOM 12: X=0.51400000 Y=0.25000000 Z=0.43000000<br> MULT= 1 ISPLIT= 0<br>O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000
0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 13: X=0.30900000 Y=0.03900000 Z=0.22400000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=
0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 14: X=0.69100000
Y=0.96100000 Z=0.77600000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000
0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 15: X=0.19100000 Y=0.96100000 Z=0.72400000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 16: X=0.80900000 Y=0.03900000 Z=0.27600000<br> MULT= 1 ISPLIT= 0
<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000
<br>ATOM 17: X=0.69100000 Y=0.53900000 Z=0.77600000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 18: X=0.30900000 Y=0.46100000 Z=0.22400000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT=
1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>ATOM 19: X=0.80900000 Y=0.46100000 Z=0.27600000
<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br>
0.0000000 0.0000000 0.0000000<br>ATOM 20: X=0.19100000 Y=0.53900000 Z=0.72400000<br> MULT= 1 ISPLIT= 0<br>O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0<br>LOCAL ROT MATRIX: 0.0000000 0.0000000
0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0.0000000 0.0000000 0.0000000<br> 0 NUMBER OF SYMMETRY OPERATIONS<br>----------------------------------------------------------------------------------------------------------
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